HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: TRND-SARS-CoV-2-cytotox-48hr

Protocol: PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1. Cells. Seed 1500 HEK293-ACE2 cells (Expi293F with stable expression of human ACE2) in 2 uL/well media (DMEM, 10% FBS, 1x L-glutamine, 1x Pen/Strep, 1 ug/ml puromycin) in white 1536-well assay plates (Greiner #782073).
2. Incubation. Incubate at 37 C with 5% CO2 overnight (~16 h).
3. Compounds. Dispense 23 nL/well compounds in DMSO via pin transfer.
4. Incubation. Incubate for 1 h at 37C 5% CO2.
5. Reagent. Dispense 2 uL/well of media (DMEM, 10% FBS, 1x L-glutamine, 1x Pen/Strep, 1 ug/ml puromycin).
6. Incubation. Incubate at for 48h at 37C 5% CO2
7. Reagent. Dispense 4 uL/well of ATPLite 1step luminescence assay reagent (PerkinElmer #6016739).
8. Incubation. Incubate for 15 min at room temperature.
9. Detection. Read luminescence signal (Viewlux plate reader, PerkinElmer). Data was normalized with wells containing cells as 100%, and wells without cells (media only control) as 0%.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.454 uM	Activity at 0.702 uM	Activity at 2.205 uM	Activity at 11.35 uM	Activity at 18.98 uM	Activity at 57.10 uM	Compound QC
Cytotoxic	2.5119	89.963	85	Complete curve; high efficacy	-5.6	2.4064	0.9988	-81.963	8	-1.1	0 0 0 0	-81.0256		4.3424	-26.1944		-82.8623	-81.0256	QC'd by MedChem Express
Cytotoxic	3.1623	94.5377	85	Complete curve; high efficacy	-5.5	4.5045	0.9999	-94.3225	0.2153	-1.1	0 0 0 0	-94.7013		-0.2373	-13.1526		-93.6408	-94.7013	QC'd by SIGMA
Cytotoxic	2.8184	94.817	85	Complete curve; high efficacy	-5.55	2.0479	0.9999	-95.8221	-1.005	-1.1	0 0 0 0	-95.0616		-6.2542	-35.3146		-94.5292	-95.0616	QC'd by APExBIO
Cytotoxic	2.8184	90.5207	85	Complete curve; high efficacy	-5.55	3.0654	0.9989	-88.5207	2	-1.1	0 0 0 0	-86.8835		0	-24.056		-89.9601	-86.8835	QC'd by MedChem Express
Cytotoxic	5.6234	96.9742	84	Complete curve; high efficacy	-5.25	4.095	1	-95.4742	1.5	-1.1	0 0 0 0	-95.8576		1.6559	0		-94.7507	-95.8576	QC'd by SynKinase
Cytotoxic	3.9811	96.1006	84	Complete curve; high efficacy	-5.4	4.5045	1	-95.1006	1	-1.1	0 0 0 0	-94.9108		0.5692	-4.2795		-94.8159	-94.9108	QC'd by Tocris
Cytotoxic	2.5119	77.6563	84	Complete curve; high efficacy	-5.6	2.0479	0.9997	-80.7421	-3.0858	-1.1	0 0 0 0	-80.0369	-5.0715		-39.0219	-77.613		-80.0369	QC'd by Microsource
Cytotoxic	7.9433	99.4986	83	Complete curve; high efficacy	-5.1	4.9549	0.9997	-96.9986	2.5	-1.1	0 0 0 0	-96.805		1.2306	3.5418		-95.9316	-96.805	QC'd by MedChem Express
Cytotoxic	7.0795	97.8358	83	Complete curve; high efficacy	-5.15	4.9549	0.9993	-95.8358	2	-1.1	0 0 0 0	-95.6445		0	3.4249		-95.1788	-95.6445	QC'd by Tocris
Cytotoxic	7.0795	97.3751	83	Complete curve; high efficacy	-5.15	4.095	1	-97.3751	0	-1.1	0 0 0 0	-97.1807		0	-0.6843		-95.5282	-97.1807	QC'd by MedChem Express
Cytotoxic	7.0795	102.4399	83	Complete curve; high efficacy	-5.15	1.6924	0.9998	-100.4399	2	-1.1	0 0 0 0	-96.7629		0	-9.8984		-85.0051	-96.7629	QC'd by MedChem Express
Cytotoxic	7.0795	96.3568	83	Complete curve; high efficacy	-5.15	4.9549	1	-96.3568	0	-1.1	0 0 0 0	-96.1644		0	0		-95.5939	-96.1644	QC'd by MedChem Express
Cytotoxic	7.0795	93.6127	83	Complete curve; high efficacy	-5.15	4.9549	1	-93.6127	0	-1.1	0 0 0 0	-93.4258		0	0		-92.8807	-93.4258	QC'd by MedChem Express
Cytotoxic	8.9125	97.1357	83	Complete curve; high efficacy	-5.05	4.9549	1	-97.1357	0	-1.1	0 0 0 0	-96.9418		0	0		-94.9322	-96.9418	QC'd by APExBIO
Cytotoxic	8.9125	105.034	83	Complete curve; high efficacy	-5.05	1.6436	0.9999	-100.034	5	-1.1	0 0 0 0	-94.7292		3.0536	-3.9173		-76.9038	-94.7292	QC'd by Glixx
Cytotoxic	10	91.3037	82	Complete curve; high efficacy	-5	2.1876	1	-85.8037	5.5	-1.1	0 0 0 0	-84.1212		4.8646	2.5388		-67.7158	-84.1212	QC'd by SIGMA
Cytotoxic	10	98.1252	82	Complete curve; high efficacy	-5	2.8473	0.9999	-97.6252	0.5	-1.1	0 0 0 0	-96.8504		0	0		-83.9555	-96.8504	QC'd by Cayman
Cytotoxic	11.2202	93.8772	82	Complete curve; high efficacy	-4.95	2.4064	0.9998	-92.8772	1	-1.1	0 0 0 0	-91.0561		0	0		-72.1776	-91.0561	QC'd by Selleck
Cytotoxic	0.8913	60.2348	67	Complete curve; partial efficacy	-6.05	3.5117	0.9985	-93.1767	-32.9418	-1.2	0 0 0 0	-93.5509		-51.1212	-90.8041		-91.9137	-93.5509	QC'd by Selleck
Cytotoxic	0.7943	56.6802	67	Complete curve; partial efficacy	-6.1	3.9295	0.9999	-91.2497	-34.5695	-1.2	0 0 0 0	-91.0675	-40.2642		-90.3425	-90.8279		-91.0675	QC'd by MedChem Express

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：

External ID: TRND-SARS-CoV-2-PP

Protocol: PROTOCOL TABLE (format as described by Inglese J, Shamu CE and Guy RK. 2007)
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.

1. Cells. Seed 1500 HEK293-ACE2 cells (Expi293F with stable expression of human ACE2) in 2 uL/well media (DMEM, 10% FBS, 1x L-glutamine, 1x Pen/Strep, 1 ug/ml puromycin) in white 1536-well assay plates (Greiner #782073).
2. Incubation. Incubate at 37C with 5% CO2 overnight (~16 h).
3. Compounds. Dispense 23 nL/well compounds in DMSO via pin transfer.
4. Incubation. Incubate for 1 hr at 37C 5% CO2.
5. Reagent. Dispense 2 uL/well of SARS-CoV-2-S pseudotyped particles. [a] PPs are produced with murine leukemia virus pseudotyping. [b] SARS-CoV-2-S is Wuhan-Hu-1 sequence (BEI #NR-52420) with C-terminal 19 amino acid truncation.
6. Centrifuge. Spin-inoculate by centrifugation at 1500 rpm (453 xg) for 45 min at room temperature.
7. Incubation. Incubate at for 48 hr at 37C 5% CO2
8. Centrifuge. Remove supernatant with gentle centrifugation using a Blue Washer (BlueCat Bio).
9. Reagent. Dispense 4 uL/well of Bright-Glo Luciferase detection reagent (Promega #E2620).
10. Incubation. Incubate for 5 min at room temperature.
11. Detection. Read luminescence signal (Viewlux plate reader, PerkinElmer). Data was normalized with wells containing SARS-CoV-2-S PP as 100%, and wells containing bald PP (no fusion protein) as 0%.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.104 uM	Activity at 0.454 uM	Activity at 2.205 uM	Activity at 11.35 uM	Activity at 57.10 uM	Compound QC
Inhibitor	0.7079	34.8288	10	Complete curve; partial efficacy; poor fit	-6.15	4.9549	0.7525	-34.8113	0.0174	-1.4	0 0 0 0	-43.6793		-3.7355	-37.8905	-22.6342	-43.6793	QC'd by MedChem Express
Inhibitor	35.4813	36.7648	10	Single point of activity	-4.45	2.4064	0.8748	-40.7648	-4	-3	0 0 0 0	-31.8873		-11.4596	0	-6.0521	-31.8873	QC'd by Pharmaron
Inhibitor	39.8107	40.3927	10	Single point of activity	-4.4	4.4495	0.7948	-48.5731	-8.1804	-3	0 0 0 0	-41.7275		-5.1127	-20.8986	-3.4837	-41.7275	QC'd by FLUKA
Inhibitor	39.8107	36.3021	10	Single point of activity	-4.4	4.4495	0.9302	-39.3021	-3	-3	0 0 0 0	-33.1684		-8.7659	0	-0.1246	-33.1684	QC'd by Prestwick
Inhibitor	10	91.8254	10	Partial curve; high efficacy; poor fit	-5	3.9295	1	-91.3254	0.5	-2.3	1 0 0 0	-91.1431		-30.038	0	-57.0259	-91.1431	QC'd by APExBIO
Inhibitor	39.8107	88.8726	10	Single point of activity	-4.4	4.9549	0.9981	-87.8726	1	-3	0 0 0 0	-75.3105		0	0	3.3645	-75.3105	QC'd by Microsource
Inhibitor	39.8107	39.074	10	Single point of activity	-4.4	4.9549	0.9982	-38.574	0.5	-3	0 0 0 0	-32.9783		0	0	1.4313	-32.9783	QC'd by Carbosynth
Inhibitor	17.7828	45.6593	10	Partial curve; partial efficacy; poor fit	-4.75	1.9673	0.9887	-54.3257	-8.6664	-2.4	0 0 0 0	-50.2467		-11.0836	-6.8054	-21.6158	-50.2467	QC'd by TargetMol
Inhibitor	39.8107	74.9786	10	Single point of activity	-4.4	4.4495	0.9815	-77.9786	-3	-3	0 0 0 0	-65.3989		-8.9317	0	0	-65.3989	QC'd by MedChem Express
Inhibitor	39.8107	35.788	10	Single point of activity	-4.4	4.4495	0.945	-39.8408	-4.0529	-3	0 0 0 0	-34.034		-8.1712	-5.8755	-0.0441	-34.034	QC'd by Adooq
Inhibitor	19.9526	98.5475	10	Partial curve; high efficacy; poor fit	-4.7	1.9673	0.9936	-101.5475	-3	-2.3	0 0 0 0	-90.5058		-6.6702	0	-28.4282	-90.5058	QC'd by MedChem Express
Inhibitor	39.8107	94.2096	10	Partial curve; high efficacy; poor fit	-4.4	4.4495	0.9731	-106.3898	-12.1802	-2.3	0 0 0 0	-90.4675		-6.8168	-21.693	-10.2877	-90.4675	QC'd by Axon Medchem
Inhibitor	39.8107	68.3394	10	Single point of activity	-4.4	4.9549	0.8933	-61.3394	7	-3	0 0 0 0	-51.5329		0	0	21.3412	-51.5329	QC'd by MedChem Express
Inhibitor	11.2202	45.0575	10	Partial curve; partial efficacy; poor fit	-4.95	1.8579	0.9996	-42.5575	2.5	-2.4	1 0 0 0	-40.794		-21.6798	0	-20.0057	-40.794	QC'd by MedChem Express
Inhibitor	22.3872	113.3323	10	Partial curve; high efficacy; poor fit	-4.65	1.6924	1	-111.3323	2	-2.3	1 0 0 0	-91.8583		-33.8793	0	-25.3979	-91.8583	QC'd by Microsource
Inhibitor	7.0795	44.42	10	Single point of activity	-5.15	4.9549	0.6152	-48.42	-4	-3	0 0 0 0	-44.8333	-14.7954	-20.376	0	-44.8333		QC'd by SIGMA
Inhibitor	39.8107	32.9185	10	Single point of activity	-4.4	4.9549	0.6127	-36.9185	-4	-3	0 0 0 0	-32.0154		2.7163	-20.0828	0	-32.0154	QC'd by Selleck
Inhibitor	39.8107	51.1844	10	Single point of activity	-4.4	4.4495	1	-51.1844	0	-3	0 0 0 0	-42.6537		0	0	0	-42.6537	QC'd by MedChem Express
Inhibitor	10	58.1799	10	Partial curve; partial efficacy; poor fit	-5	3.5117	0.9887	-59.1799	-1	-2.4	0 0 0 0	-59.8069		-4.8747	2.0564	-35.7833	-59.8069	QC'd by DC Chemicals
Inhibitor	39.8107	40.2901	10	Single point of activity	-4.4	4.4495	0.7334	-45.6865	-5.3964	-3	0 0 0 0	-38.9054		-16.4277	-13.0282	-1.1636	-38.9054	QC'd by Adooq

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL3428155

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2015
Volume: 78
Issue: 2
First Page: 294
Last Page: 300
DOI: 10.1021/np5009416

Standard Type	Activity Comment
Activity	Active
Activity	Active
Activity	Active
Activity	Active
Activity	Active
Activity	Active

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL3428156

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2015
Volume: 78
Issue: 2
First Page: 294
Last Page: 300
DOI: 10.1021/np5009416

Standard Type	Standard Units	Activity Comment
Inhibition	%	Not Active
Inhibition	%	Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL2060535

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2012
Volume: 22
Issue: 12
First Page: 4049
Last Page: 4054
DOI: 10.1016/j.bmcl.2012.04.081

Standard Type	Standard Units	Activity Comment
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL2060534

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2012
Volume: 22
Issue: 12
First Page: 4049
Last Page: 4054
DOI: 10.1016/j.bmcl.2012.04.081

Standard Type	Standard Units	Activity Comment
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Xanthine dehydrogenase/oxidase

External ID: CHEMBL1015630

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1988
Volume: 51
Issue: 2
First Page: 345
Last Page: 348
DOI: 10.1021/np50056a030

Target ChEMBL ID: CHEMBL3649
ChEMBL Target Name: Xanthine dehydrogenase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	0	%
Inhibition	=	0	%
Inhibition	=	85.5	%
Inhibition	=	47.8	%
Inhibition	=	66.9	%
Inhibition	=	17.8	%
Inhibition	=	50.2	%
Inhibition	=	15.4	%
Inhibition	=	0	%
Inhibition	=	67.3	%
Inhibition	=	100	%
Inhibition	=	0.5	%
Inhibition	=	32.1	%
Inhibition	=	47.7	%
Inhibition	=	0	%
Inhibition	=	98.5	%
Inhibition	=	95	%
Inhibition	=	49	%
Inhibition	=	82.9	%
Inhibition	=	22	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL2060537

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2012
Volume: 22
Issue: 12
First Page: 4049
Last Page: 4054
DOI: 10.1016/j.bmcl.2012.04.081

Standard Type	Standard Units	Activity Comment
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4015031

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 9
First Page: 1993
Last Page: 1998
DOI: 10.1016/j.bmcl.2017.03.013

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment	Data Validity Comment
524.08	IC50	=	524080	nM		Outside typical range
	Inhibition			%	Dose-dependent effect
178.3	IC50	=	178300	nM		Outside typical range
	Inhibition			%	Dose-dependent effect
422.89	IC50	=	422890	nM		Outside typical range
	Inhibition			%	Dose-dependent effect
1998.79	IC50	=	1998790	nM		Outside typical range
	Inhibition			%	Dose-dependent effect

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Amine oxidase [flavin-containing] B

External ID: CHEMBL731144

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2000
Volume: 43
Issue: 22
First Page: 4169
Last Page: 4179
DOI: 10.1021/jm990614i

Target ChEMBL ID: CHEMBL2095205
ChEMBL Target Name: Monoamine oxidase
ChEMBL Target Type: PROTEIN FAMILY - Target is a group of closely related proteins
Relationship Type: H - Homologous protein target assigned
Confidence: Multiple homologous protein targets may be assigned

Standard Type	Standard Units	Activity Comment
IC50	nM	Not Active

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Amine oxidase [flavin-containing] B

External ID: CHEMBL731146

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2001
Volume: 44
Issue: 20
First Page: 3320
Last Page: 3328
DOI: 10.1021/jm0101390

Target ChEMBL ID: CHEMBL2095205
ChEMBL Target Name: Monoamine oxidase
ChEMBL Target Type: PROTEIN FAMILY - Target is a group of closely related proteins
Relationship Type: H - Homologous protein target assigned
Confidence: Multiple homologous protein targets may be assigned

Standard Type	Activity Comment
NI	No inhibition
NI
NI
NI	No inhibition
NI
NI

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：

External ID: NSD2-synergy-p-2C

Protocol: High-throughput drug screening of isogenic RCH-ACV cell lines was performed at the National Center for Advancing Translational Science (NCATS), National Institutes of Health as previously described (1). Briefly, isogenic RCH-ACV NSD2 p.E1099K mutant (9B) and WT cells (2C) were plated at 500 cells/well in a 1536-well plate with a 72-hour incubation with compounds prior to addition of CellTiter-Glo to assess cell viability. NCATS libraries screened include: NPC, MIPE 5.0, Kinase and NPACT. To determine compound activity in the qHTS assay, the concentration-response data for each sample was plotted and modeled by a four-parameter logistic fit yielding IC50 and efficacy (maximal response) values. The area under the curve (AUC) of the dose-response curve ensures both efficacy (magnitude of cell killing) and potency (concentration that elicits cell killing) are accounted for in the analysis of activity.

Reference:
1. Tobie D Lee, Olivia W Lee, Kyle R Brimacombe, Lu Chen, Rajarshi Guha, Sabrina Lusvarghi, Bethilehem G Tebase, Carleen Klumpp-Thomas, Robert W Robey, Suresh V Ambudkar, Min Shen, Michael M Gottesman, Matthew D Hall. A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. Mol Pharmacol. 2019, Nov;96(5):629-640.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0006759500 uM	Activity at 0.00271 uM	Activity at 0.016 uM	Activity at 0.071 uM	Activity at 0.355 uM	Activity at 1.898 uM	Activity at 9.229 uM	Activity at 44.90 uM	Compound QC
Inactive				0	0	4		9.3597	0	0	0	0	0	2.2289	0	9.3597	QC'd by Microsource
Inactive	-4.475	4.9549	0.8748	-21.4867	4	4	0 0 0 0 0 0 0 0	-17.0722	6.1042	2.8293	0	7.4025	0	6.1286	5.2151	-17.0722	QC'd by Vitas
Inactive	-8.275	1.1705	0.6611	2	-6.667	4	0 0 0 0 0 0 0 0	-1.0776	-6.3892	-2.9698	-1.7372	5.874	0.3532	2.419	2.3477	-1.0776	QC'd by Labotest
Inactive	-4.425	4.9549	0.4933	-23.5282	-3	4	0 0 0 0 0 0 0 0	-17.9402	0.3948	-8.1012	-10.4184	-5.5544	1.8102	-4.7765	5.7051	-17.9402	QC'd by Vitas
Inactive				0	0	4		0	7.8331	0	0	9.3496	0	8.3936	8.8574	0	QC'd by Sequoia
Inactive				0	0	4		0	2.1346	2.0873	2.8787	2.1981	0	1.0717	0	0	QC'd by SIGMA
Inactive				0	0	4		0	6.7477	0	7.719	6.3706	0	0	0	0	QC'd by Prestwick
Inactive				0	0	4		1.3259	8.1273	0	0	7.3085	6.1485	9.7634	0	1.3259	QC'd by Enzo
Inactive	-6.775	4.9549	0.7871	-25.4234	-14.7892	4	1 0 0 0 0 0 0 1	-14.8266	-40.4001	-18.8558	-14.3881	-11.9076	-28.2695	-23.675	-23.6904	-14.8266	QC'd by Microsource
Inactive				0	0	4		0	0	0	3.2238	5.3823	0	7.5034	0	0	QC'd by Microsource
Inactive	-4.475	4.9549	0.4377	-10.0741	2	4	0 0 0 0 0 0 0 0	-7.9784	0	0	6.8904	-2.1283	0	0.7614	9.8865	-7.9784	QC'd by Labotest
Inactive				0	0	4		-2.1184	4.7394	4.4107	-0.6138	5.1674	0	2.3218	-1.3941	-2.1184	QC'd by Microsource
Inactive				0	0	4		0	0.2342	2.9725	5.1318	0	2.0235	0	0.0589	0	QC'd by Enzo
Inactive	-8.725	0.6	0.7945	4.5	-11.9886	4	0 0 0 0 0 0 0 1	-9.0185	-8.3238	-0.4567	0.9031	0.0721	3.3394	7.7262	3.0826	-9.0185	QC'd by Vitas
Inactive	-9.125	4.9549	0.5569	5	-5.3552	4	0 0 0 0 0 0 0 1	-2.6103	-2.796	6.9995	3.4228	1.6101	8.0983	7.0134	2.0138	-2.6103	QC'd by Specs
Inactive				0	0	4		0.9896	0	0	9.6344	0	0	4.2786	0	0.9896	QC'd by GVK
Inactive	-5.525	4.095	0.6337	-3.6963	3	4	0 0 0 0 0 0 0 0	-3.4671	3.2926	6.7211	0	4.9171	0	2.2046	-3.4969	-3.4671	QC'd by Prestwick
Inactive				0	0	4		3.1269	3.0732	0	6.5383	2.8274	0	-3.4128	8.3114	3.1269	QC'd by Labotest
Inactive				0	0	4		0	0	2.578	6.6592	0	0	0	3.3663	0	QC'd by Prestwick
Inactive				0	0	4		2.6761	0	0	8.9375	0	0	0.408	0	2.6761	QC'd by Prestwick Chemical; Inc.

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：

External ID: NSD2-synergy-p-9B

Protocol: High-throughput drug screening of isogenic RCH-ACV cell lines was performed at the National Center for Advancing Translational Science (NCATS), National Institutes of Health as previously described (1). Briefly, isogenic RCH-ACV NSD2 p.E1099K mutant (9B) and WT cells (2C) were plated at 500 cells/well in a 1536-well plate with a 72-hour incubation with compounds prior to addition of CellTiter-Glo to assess cell viability. NCATS libraries screened include: NPC, MIPE 5.0, Kinase and NPACT. To determine compound activity in the qHTS assay, the concentration-response data for each sample was plotted and modeled by a four-parameter logistic fit yielding IC50 and efficacy (maximal response) values. The area under the curve (AUC) of the dose-response curve ensures both efficacy (magnitude of cell killing) and potency (concentration that elicits cell killing) are accounted for in the analysis of activity.

Reference:
1. Tobie D Lee, Olivia W Lee, Kyle R Brimacombe, Lu Chen, Rajarshi Guha, Sabrina Lusvarghi, Bethilehem G Tebase, Carleen Klumpp-Thomas, Robert W Robey, Suresh V Ambudkar, Min Shen, Michael M Gottesman, Matthew D Hall. A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. Mol Pharmacol. 2019, Nov;96(5):629-640.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0000299492 uM	Activity at 0.0001469594 uM	Activity at 0.0006759500 uM	Activity at 0.00129 uM	Activity at 0.00271 uM	Activity at 0.00485 uM	Activity at 0.00758 uM	Activity at 0.016 uM	Activity at 0.038 uM	Activity at 0.071 uM	Activity at 0.177 uM	Activity at 0.355 uM	Activity at 0.588 uM	Activity at 1.399 uM	Activity at 1.898 uM	Activity at 4.965 uM	Activity at 9.229 uM	Activity at 17.27 uM	Activity at 44.90 uM	Compound QC
Inhibitor	0.0015	95.0131	100	Complete curve; high efficacy	-8.8295	4.9549	0.995	-92.9859	2.0272	-1.1	0 0 0 0 0 0 0 0 0 0 0	-96.2587			-1.6791		-84.9271		-90.9202	-90.8631		-90.7375	-92.2911		-92.6732	-94.1019		-94.0673		-96.0913	-96.2587	QC'd by SIGMA
Inhibitor	0.0017	96.0144	100	Complete curve; high efficacy	-8.7683	3.2475	0.9987	-95.3786	0.6358	-1.1	0 0 0 0 0 0 0 0 0 0 0	-96.9294		1.7123	-0.1391	-34.4453		-93.3159	-93.9442		-94.1795		-94.3745	-94.7424		-94.9325	-95.6129		-96.9294			QC'd by MedChem Express
Inhibitor	0.0017	101.1335	100	Complete curve; high efficacy	-8.7683	4.5045	0.9988	-96.4557	4.6778	-1.1	0 0 0 0 0 0 0 0 0 0 0	-98.6254		2.9383	5.3252	-23.8352		-93.6078	-94.3407		-94.7755		-96.5382	-96.9802		-98.093	-97.488		-98.6254			QC'd by MedChem Express
Inhibitor	0.0014	95.7664	100	Complete curve; high efficacy	-8.8683	3.0654	0.9932	-91.7312	4.0352	-1.1	0 0 0 0 0 0 0 0 0 0 0	-94.3736		0	6.5073	-50.3576		-85.2142	-89.4583		-90.3553		-90.6328	-93.2878		-91.6178	-92.6738		-94.3736			QC'd by MedChem Express
Inhibitor	0.0027	92.0567	99	Complete curve; high efficacy	-8.575	3.99	0.9971	-93.082	-1.0254	-1.1	0 0 0 0 0 0 0 0	-97.5703			-1.153		-56.5542			-91.9507		-92.331		-93.0234			-92.9105		-92.2466		-97.5703	QC'd by Alfa Aesar
Inhibitor	0.0027	86.1528	99	Complete curve; high efficacy	-8.575	4.9549	0.9984	-92.0573	-5.9045	-1.1	0 0 0 0 0 0 0 0	-92.9872			-5.0961		-62.3948			-91.5014		-91.2009		-92.0539			-90.8793		-91.9519		-92.9872	QC'd by Microsource
Inhibitor	0.0021	98.4878	99	Complete curve; high efficacy	-8.675	4.5045	0.9983	-91.9795	6.5083	-1.1	0 0 0 0 0 0 0 0	-94.0485			5.8681		-73.3835			-89.9758		-90.798		-91.9458			-91.2065		-93.7497		-94.0485	QC'd by Bosche
Inhibitor	7.0E-4	82.7334	99	Complete curve; high efficacy	-9.175	0.6	0.8847	-82.6567	0.0767	-1.1	0 0 0 0 0 0 0 0	-94.3569			-37.5208		-62.7186			-72.7916		-74.3825		-79.8918			-76.6331		-78.5528		-94.3569	QC'd by Selleck
Inhibitor	0.0037	95.0819	99	Complete curve; high efficacy	-8.4362	1.2221	0.9994	-94.5205	0.5614	-1.1	0 0 0 0 0 0 0	-93.7704	-1.1631	0.6157	-11.9264			-47.6173		-82.383		-92.7843			-93.7704							QC'd by Adooq
Inhibitor	0.0033	94.0479	99	Complete curve; high efficacy	-8.4795	3.5117	0.9958	-93.9623	0.0856	-1.1	0 0 0 0 0 0 0 0 0 0 0	-97.8774			1.2665		-23.1756		-88.8678	-90.2585		-91.8229	-92.3997		-94.1271	-95.2991		-93.6757		-95.8566	-97.8774	QC'd by MedChem Express
Inhibitor	0.0047	102.0075	98	Complete curve; high efficacy	-8.3295	2.2481	0.997	-94.1763	7.8312	-1.1	0 0 0 0 0 0 0 0 0 0 0	-98.7173			5.6987		-9.7434		-65.3554	-90.638		-91.2058	-92.371		-92.7427	-94.2549		-94.3053		-96.979	-98.7173	QC'd by GVK
Inhibitor	0.0047	100.429	98	Complete curve; high efficacy	-8.325	3.6772	0.9994	-93.2276	7.2013	-1.1	0 0 0 0 0 0 0 0	-94.7435			8.1328		-8.6557			-90.5176		-92.1158		-93.5383			-93.4255		-92.4974		-94.7435	QC'd by Prestwick
Inhibitor	0.0038	96.7634	98	Complete curve; high efficacy	-8.425	3.99	0.9994	-92.0205	4.743	-1.1	0 0 0 0 0 0 0 0	-93.5167			4.0536		-21.1619			-91.8053		-91.1174		-91.9789			-90.7784		-91.2901		-93.5167	QC'd by Selleck
Inhibitor	0.0045	90.5397	98	Complete curve; high efficacy	-8.3466	4.5045	0.9995	-92.4565	-1.9167	-1.1	0 0 0 0 0 0 0	-93.156					-4.128		-89.5728		-91.2217			-93.3904		-92.524		-93.0057			-93.156	QC'd by Selleck
Inhibitor	0.0052	98.2987	98	Complete curve; high efficacy	-8.288	4.9549	0.9993	-92.6581	5.6406	-1.1	0 0 0 0 0 0 0	-93.5941					0			-91.9394		-91.381		-91.3804			-93.5391		-93.3571		-93.5941	QC'd by ChemieTek
Inhibitor	0.0052	98.8546	98	Complete curve; high efficacy	-8.288	0.6	0.9861	-94.1197	4.7349	-1.1	0 0 0 0 0 0 0	-93.9318					-33.6729			-64.3585		-76.1096		-84.2151			-92.4038		-93.1111		-93.9318	QC'd by MedChem Express
Inhibitor	0.004	86.0426	98	Complete curve; high efficacy	-8.3992	4.5045	0.9996	-92.288	-6.2454	-1.1	0 0 0 0 0 0 0	-91.795				-7.0299			-86.4668		-91.4418		-93.2202			-92.6549		-92.4417		-91.795		QC'd by Selleck
Inhibitor	0.0046	98.0203	98	Complete curve; high efficacy	-8.338	3.5117	0.9996	-93.1684	4.8519	-1.1	0 0 0 0 0 0 0	-93.7644					-11.8828			-91.4502		-92.2553		-94.1095			-92.9439		-93.2642		-93.7644	QC'd by SIGMA
Inhibitor	0.0042	104.4497	98	Complete curve; high efficacy	-8.3795	4.9549	0.9968	-93.9204	10.5293	-1.1	0 0 0 0 0 0 0 0 0 0 0	-96.6259			8.6675		7.5142		-90.2575	-91.0844		-91.1114	-92.6871		-93.2743	-95.4523		-94.079		-95.5345	-96.6259	QC'd by BioAustralis
Inhibitor	0.0042	94.9421	98	Complete curve; high efficacy	-8.3795	2.8473	0.9968	-94.7591	0.183	-1.1	0 0 0 0 0 0 0 0 0 0 0	-96.9399			0.6808		-16.1375		-78.234	-91.1234		-91.9081	-92.3507		-95.4781	-97.4887		-95.7111		-95.4747	-96.9399	QC'd by ActiveBioChem

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：

External ID: s-sky_synergy-MV-411_DR-CTG72-MIPE_NPC_NPACT_Kinase-p1

Protocol: PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Media; 2uL; white, solid-bottom Corning assay plate.
2; Compounds; 23nL; Echo acoustic dispenser.
3; Cell; 5uL; 500 cells per well.
4: Incubation; 72hr; 37 C, 5% CO2, 95% humidity.
5; Reagent; 3uL; CellTiter-Glo reagent (Promega).
6; Incubation; 10min; room temperature.
7; Detection; Luminescence; ViewLux plate reader (PerkinElmer).

NOTES (numbers refer to Sequence numbers above
1. Quantitative high-throughput screening (qHTS) of small molecule compounds was conducted on drug resistant SYKi MV4-11 cell line. Briefly, 2uL growth media (RPMI 1640 + 1% penicillin/streptomycin + 10% FBS) were added into an assay plate using a Multidrop Combi dispenser (Thermo Fisher Scientific).
2. Twenty-three nanoliter of small molecule compounds were added to each assay plates using the Echo acoustic dispenser (Beckman Coulter).
3. Cells were seeded into the assay plates at a final density of 500 cells in 5uL of media per well using the Multidrop Combi dispenser.
4. Plates were covered with stainless steel gasketed lids and incubated for 72 hours at standard cell culture conditions.
5. Viability was assessed by adding 3uL of CellTiter-Glo detection reagent (Promega).
6. Plates were covered with gasket lids and incubated for 10 minutes at room temperature.
7. Luminescence was measured on a ViewLux plate reader (PerkinElmer).

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods [1].

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Reference:
1. Inglese J, Auld DS, Jadhav A, et al. Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. Proc Natl Acad Sci U S A. 2006;103(31):11473-11478.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0006761082 uM	Activity at 0.00130 uM	Activity at 0.00271 uM	Activity at 0.00486 uM	Activity at 0.00759 uM	Activity at 0.016 uM	Activity at 0.038 uM	Activity at 0.071 uM	Activity at 0.177 uM	Activity at 0.356 uM	Activity at 0.588 uM	Activity at 1.402 uM	Activity at 1.903 uM	Activity at 4.972 uM	Activity at 9.253 uM	Activity at 17.29 uM	Activity at 44.98 uM	Activity at 91.90 uM	Compound QC
Cytotoxic	0.008	82.2034	84	Complete curve; high efficacy	-8.0992	1.01	0.9669	21.0427	103.2462	-1.1	0 0 0 0 0 0 0	13.1884		95.4748			59.0672		35.8423		31.6652			21.9238		22.0706		13.1884			QC'd by Analyticon
Cytotoxic	0.0259	81.0572	83	Complete curve; high efficacy	-7.5862	4.9549	0.923	16.4972	97.5544	-1.1	0 0 0 0 0 0 0	2.5125			97.0035			93.2685		8.947		36.6707			23.4209		12.5374		2.5125		QC'd by MedChem Express
Cytotoxic	0.8199	85.2901	83	Complete curve; high efficacy	-6.0862	1.7529	0.994	32.3577	117.6478	-1.1	0 0 0 0 0 0 0	34.7953			115.2038			115.6711		122.13		98.3734			49.1232		31.0106		34.7953		QC'd by Glixx
Cytotoxic	0.01	90.4383	83	Complete curve; high efficacy	-7.9992	1.0641	0.9856	19.9781	110.4164	-1.1	0 0 0 0 0 0 0	13.8267		101.7041			71.2241		35.8056		28.6279			25.0828		19.4787		13.8267			QC'd by Analyticon
Cytotoxic	0.0092	105.8361	83	Complete curve; high efficacy	-8.0362	4.095	0.9984	16.204	122.0401	-1.1	0 0 0 0 0 0 0	13.8473			120.9689			28.8486		18.131		17.3683			17.3537		14.6878		13.8473		QC'd by SIGMA
Cytotoxic	0.4683	84.0955	83	Complete curve; high efficacy	-6.3295	4.4495	0.969	29.5128	113.6083	-1.1	0 0 0 0 0 0 0 0 0 0 0	21.2667	108.9911		100.6389		111.6185	114.5273		123.8697	121.8467		50.4844	36.163		35.4913		26.9501	21.2667		QC'd by MedChem Express
Cytotoxic	0.1048	82.7642	82	Complete curve; high efficacy	-6.9795	1.4163	0.9838	12.6322	95.3964	-1.1	0 0 0 0 0 0 0 0 0 0 0	10.5755	88.3117		93.0926		98.2096	96.7434		61.0096	38.8636		20.851	15.783		15.7035		9.9048	10.5755		QC'd by BIOMOL
Cytotoxic	0.1778	91.155	82	Complete curve; high efficacy	-6.75	0.6	0.9671	13.9433	105.0983	-1.1	0 0 0 0 0 0 0	9.949				96.7816			88.0056		52.4837		44.6307			29.7677		23.4253		9.949	QC'd by Waterstone
Cytotoxic	0.0106	101.8256	82	Complete curve; high efficacy	-7.975	2.7202	0.9927	11.1635	112.9891	-1.1	0 0 0 0 0 0 0 0	10.2995	105.5432		116.5795			42.3861		10.2101		10.8286			11.4633		11.6468		10.2995		QC'd by Prestwick
Cytotoxic	0.6684	97.5838	82	Complete curve; high efficacy	-6.175	2.3332	0.9902	18.8259	116.4097	-1.1	0 0 0 0 0 0 0 0	15.8771	121.1891		108.6953			122.087		113.8515		96.8463			25.1626		23.9853		15.8771		QC'd by Enzo
Cytotoxic	0.0422	99.1812	82	Complete curve; high efficacy	-7.375	1.3443	0.9933	10.554	109.7352	-1.1	0 0 0 0 0 0 0 0	10.7613	114.3989		100.7838			90.7065		44.4742		11.2028			13.8457		11.3616		10.7613		QC'd by Tocris
Cytotoxic	0.0075	84.1066	82	Complete curve; high efficacy	-8.125	4.9549	0.9983	9.4344	93.541	-1.1	0 0 0 0 0 0 0 0	6.5354	91.7985		94.1104			12.6655		11.0929		8.6327			9.9971		10.0754		6.5354		QC'd by Bosche
Cytotoxic	0.4217	85.9203	82	Complete curve; high efficacy	-6.375	0.8	0.9622	21.4982	107.4185	-1.1	0 0 0 0 0 0 0 0	16.639	100.4185		107.3168			112.8293		84.5993		67.8817			38.3542		37.8797		16.639		QC'd by Vitas
Cytotoxic	0.1458	95.7444	82	Complete curve; high efficacy	-6.8362	1.5579	0.9766	14.7016	110.446	-1.1	0 0 0 0 0 0 0	4.7392			104.3625			115.3478		84.3787		31.7905			25.5998		18.0336		4.7392		QC'd by Microsource
Cytotoxic	0.0036	107.2473	82	Complete curve; high efficacy	-8.444	4.9549	0.9989	8.6172	115.8646	-1.1	0 0 0 0 0 0 0	7.4398			110.6482		9.2236		10.0332			9.492		8.9141		6.3221			7.4398		QC'd by Selleck
Cytotoxic	0.1636	80.2947	82	Complete curve; high efficacy	-6.7862	2.0479	0.9763	17.795	98.0898	-1.1	0 0 0 0 0 0 0	6.7352			100.4625			95.5674		85.028		29.2532			27.683		20.0892		6.7352		QC'd by Selleck
Cytotoxic	0.0231	97.6406	82	Complete curve; high efficacy	-7.6362	4.9549	0.9995	10.3864	108.027	-1.1	0 0 0 0 0 0 0	10.177			107.941			98.6844		9.8351		11.6961			11.6717		8.8001		10.177		QC'd by Selleck
Cytotoxic	1.5877	86.3274	82	Complete curve; high efficacy	-5.7992	1.331	0.9642	23.21	109.5374	-1.1	0 0 0 0 0 0 0	29.2744		118.4556			99.7114		104.7412		100.9923			85.0976		33.9221		29.2744			QC'd by MedChem Express
Cytotoxic	0.0146	89.4885	82	Complete curve; high efficacy	-7.8362	1.2876	0.9952	9.3441	98.8326	-1.1	0 0 0 0 0 0 0	7.0005			90.7029			51.5567		22.536		11.8774			9.8565		8.188		7.0005		QC'd by SynKinase
Cytotoxic	0.0065	96.8431	82	Complete curve; high efficacy	-8.1862	4.095	0.9948	8.9496	105.7927	-1.1	0 0 0 0 0 0 0	3.839			102.1209			12.4453		11.4448		10.8821			9.8966		7.7027		3.839		QC'd by Selleck

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：

External ID: s-sky_synergy-MV-411_N-CTG72-MIPE_NPC_NPACT_Kinase-p1

Protocol: PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Media; 2uL; white, solid-bottom Corning assay plate.
2; Compounds; 23nL; Echo acoustic dispenser.
3; Cell; 5uL; 500 cells per well.
4: Incubation; 72hr; 37 C, 5% CO2, 95% humidity.
5; Reagent; 3uL; CellTiter-Glo reagent (Promega).
6; Incubation; 10min; room temperature.
7; Detection; Luminescence; ViewLux plate reader (PerkinElmer).

NOTES (numbers refer to Sequence numbers above
1. Quantitative high-throughput screening (qHTS) of small molecule compounds was conducted on naive SYKi MV4-11 cell line. Briefly, 2uL growth media (RPMI 1640 + 1% penicillin/streptomycin + 10% FBS) were added into an assay plate using a Multidrop Combi dispenser (Thermo Fisher Scientific).
2. Twenty-three nanoliter of small molecule compounds were added to each assay plates using the Echo acoustic dispenser (Beckman Coulter).
3. Cells were seeded into the assay plates at a final density of 500 cells in 5uL of media per well using the Multi-drop Combi dispenser.
4. Plates were covered with stainless steel gasketed lids and incubated for 72 hours at standard cell culture conditions.
5. Viability was assessed by adding 3uL of CellTiter-Glo detection reagent (Promega).
6. Plates were covered with gasket lids and incubated for 10 minutes at room temperature.
7. Luminescence was measured on a ViewLux plate reader (PerkinElmer).

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods [1].

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Reference:
1. Inglese J, Auld DS, Jadhav A, et al. Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. Proc Natl Acad Sci U S A. 2006;103(31):11473-11478.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0000680318 uM	Activity at 0.0003237363 uM	Activity at 0.0006761082 uM	Activity at 0.00130 uM	Activity at 0.00271 uM	Activity at 0.00486 uM	Activity at 0.00759 uM	Activity at 0.016 uM	Activity at 0.038 uM	Activity at 0.071 uM	Activity at 0.177 uM	Activity at 0.356 uM	Activity at 0.588 uM	Activity at 1.402 uM	Activity at 1.903 uM	Activity at 4.972 uM	Activity at 9.253 uM	Activity at 17.29 uM	Activity at 44.98 uM	Activity at 91.90 uM	Compound QC
Cytotoxic	0.0166	89.5276	84	Complete curve; high efficacy	-7.7795	2.0937	0.9442	25.8586	115.3863	-1.1	0 0 0 0 0 0 0 0 0 0 0	5.6755			108.6505		117.9375		108.1166	52.7453		48.9938	23.9892		28.8508	25.6865		29.0357		27.3193	5.6755		QC'd by MedChem Express
Cytotoxic	0.02	81.2231	83	Complete curve; high efficacy	-7.6992	0.8	0.9723	16.8197	98.0429	-1.1	0 0 0 0 0 0 0	8.455				90.2193			74.5452		44.2913		28.1409			27.059		21.5506		8.455			QC'd by Analyticon
Cytotoxic	0.0326	86.5937	83	Complete curve; high efficacy	-7.4862	0.7	0.953	18.8792	105.4729	-1.1	0 0 0 0 0 0 0	8.4532					96.8084			73.0667		45.4397		34.5525			29.7666		27.4306		8.4532		QC'd by MedChem Express
Cytotoxic	0.016	83.3126	82	Complete curve; high efficacy	-7.7964	4.9549	0.9968	9.6075	92.9201	-1.1	0 0 0 0 0 0 0 0	9.7773				89.2976		96.4187			11.9953		9.7167		8.8677			9.7542		10.3503		9.7773	QC'd by LightBiologicals
Cytotoxic	0.0106	94.2951	82	Complete curve; high efficacy	-7.975	3.132	0.9955	11.6947	105.9898	-1.1	0 0 0 0 0 0 0 0	11.6947			100.9198		109.3944			35.8242		11.7569		10.7934			12.3836		13.3145		11.6947		QC'd by Prestwick
Cytotoxic	0.0027	88.9753	82	Complete curve; high efficacy	-8.575	4.9549	0.9992	8.9074	97.8826	-1.1	0 0 0 0 0 0 0 0	6.9034			97.9914		42.2936			9.9686		9.1038		8.2217			9.3052		9.0933		6.9034		QC'd by Alfa Aesar
Cytotoxic	0.0084	80.5139	82	Complete curve; high efficacy	-8.075	4.9549	0.9973	8.8938	89.4076	-1.1	0 0 0 0 0 0 0 0	6.3577			87.1572		91.3499			12.9571		11.0421		10.3402			8.9116		9.8618		6.3577		QC'd by Bosche
Cytotoxic	0.0051	97.542	82	Complete curve; high efficacy	-8.294	4.5045	0.9992	8.7153	106.2574	-1.1	0 0 0 0 0 0 0	7.9842					105.0472		13.7629		9.4904			9.8464		7.6546		7.149			7.9842		QC'd by Selleck
Cytotoxic	0.0206	94.4998	82	Complete curve; high efficacy	-7.6862	4.095	0.9984	11.2634	105.7632	-1.1	0 0 0 0 0 0 0	10.8677					105.3873			87.5417		14.4142		11.9765			9.1461		9.2097		10.8677		QC'd by Selleck
Cytotoxic	0.4611	93.5292	82	Complete curve; high efficacy	-6.3362	1.4641	0.9637	18.0367	111.5659	-1.1	0 0 0 0 0 0 0	6.0375					113.1729			110.6758		104.0276		72.579			24.3332		35.3731		6.0375		QC'd by ChemieTek
Cytotoxic	0.0259	83.4079	82	Complete curve; high efficacy	-7.5862	1.1705	0.9942	10.3799	93.7878	-1.1	0 0 0 0 0 0 0	5.5192					87.4844			66.3422		28.5401		16.4338			12.1449		11.8707		5.5192		QC'd by MedChem Express
Cytotoxic	0.0206	80.2779	82	Complete curve; high efficacy	-7.6862	3.6772	0.9705	14.5871	94.865	-1.1	0 0 0 0 0 0 0	7.2915					96.262			74.9595		27.5419		14.6063			13.1849		10.6575		7.2915		QC'd by MedChem Express
Cytotoxic	0.0259	99.9965	82	Complete curve; high efficacy	-7.5862	1.1105	0.9627	10.993	110.9895	-1.1	0 0 0 0 0 0 0	3.5224					101.8192			78.6727		30.3442		20.1042			25.1119		4.4796		3.5224		QC'd by APExBIO
Cytotoxic	0.0146	90.7895	82	Complete curve; high efficacy	-7.8362	1.3437	0.996	9.1094	99.8989	-1.1	0 0 0 0 0 0 0	6.2123					91.4196			53.8318		19.2776		13.6662			8.5618		7.4372		6.2123		QC'd by APExBIO
Cytotoxic	0.6513	81.7203	82	Complete curve; high efficacy	-6.1862	1.4787	0.9896	21.402	103.1224	-1.1	0 0 0 0 0 0 0	21.0506					108.9081			95.7413		101.2028		78.0357			34.6634		24.9893		21.0506		QC'd by Glixx
Cytotoxic	0.013	84.0074	82	Complete curve; high efficacy	-7.8862	1.4163	0.9944	10.0699	94.0773	-1.1	0 0 0 0 0 0 0	5.9786					86.0882			47.3557		17.8996		13.5824			10.5199		10.422		5.9786		QC'd by MedChem Express
Cytotoxic	0.082	85.0686	82	Complete curve; high efficacy	-7.0862	0.91	0.9915	14.099	99.1676	-1.1	0 0 0 0 0 0 0	10.2171					94.6065			84.9239		59.8081		27.5521			23.6905		16.7893		10.2171		QC'd by Glixx
Cytotoxic	0.0065	84.6353	82	Complete curve; high efficacy	-8.1862	4.095	0.9982	8.8501	93.4854	-1.1	0 0 0 0 0 0 0	6.5017					90.3725			11.9975		10.2939		10.111			9.5279		8.2521		6.5017		QC'd by APExBIO
Cytotoxic	0.009	82.7243	82	Complete curve; high efficacy	-8.044	1.2876	0.9917	10.512	93.2363	-1.1	0 0 0 0 0 0 0	7.7344					85.5143		46.4791		22.475			13.1909		9.7487		11.7333			7.7344		QC'd by MedChem Express
Cytotoxic	4.0E-4	94.196	82	Complete curve; high efficacy	-9.375	2.4064	0.9988	7.7324	101.9284	-1.1	0 0 0 0 0 0 0	7.3587	100.7694	74.7197		9.8839			9.6058		8.6476		8.4903			7.3587							QC'd by SIGMA

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：

External ID: NTMT1-p-MTaseGlo

Protocol: Materials: NTMT1 enzyme, substrate SPKRIA, control peptide RCC1-6 is provided by the Huang laboratory.

MTaseGlo Assay:
PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION
1; Enzyme; 3 uL; Dispense enzyme mixture (final concentrations of 125 nM NTMT1 and 100 uM SAM) into Greiner 1536-well white / solid bottom assay plate (Greiner Bio One, Monroe, NC).
2; Compounds; 23 nL; Compounds and controls were transferred via a Kalypsys Pin Tool (Wako USA) equipped with a 1536-slotted pin array (Wako Automation, Richmond, VA)
3; Incubation; 15 min; Incubate at room temperature
4; Substrate; 1 uL; Dispense 1 uL of substrate at final concentration of 1 uM. Buffer solution was dispensed in control wells. The assay plate was covered with metal lids.
5; Incubation; 30 min; Incubate at room temperature, protected from lights.
6; Reagent; 1 uL; Dispensed 5x MTase-Glo detection reagent (R) into the assay plate. The plate was covered with metal lids.
7; Incubation; 30 min; Incubate the assay plates at room temperature in the dark to allow for SAH to be converted to ADP.
8; Reagent; 5 uL; Dispense 5 uL of 1x MTase-Glo Detection Solution (R) to allow for ADP to be converted to ATP which was then detected with a luciferase reaction.
9; Centrifuge; 15 sec; Centrifuge the assay plate for 15 seconds at 1000 RPM.
10; Incubation; 30 min; Assay plates were incubation at room temperature in the dark.
11; Detection; Luminescence; Plates were read on ViewLux detector (PerkinElmer). Data were normalized to no-enzyme (0% activity) and no-inhibitor (DMSO; 100%) controls, and the resulting percent inhibition data were fitted to a 4-parameter Hill equation using GraphPad Prism.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.146 uM	Activity at 1.073 uM	Activity at 12.64 uM	Activity at 57.50 uM	Activity at 114.0 uM	Compound QC
Inactive				0	0	4		-8.3336	-1.4117	-0.6141	-1.8079	0.0446	-8.3336	QC'd by Sytravon
Inactive	-5.75	4.9549	0.364	-29.4824	3.3805	4	0 0 0 0 1	-1.3954	3.2535	0.7839	-59.1373	6.0E-4	-1.3954	QC'd by Sytravon
Inactive	-6.75	3.132	0.7843	0.8702	12.5	4	0 0 0 0 0	4.4963	10.2975	-0.4426	-1.3582	0.1626	4.4963	QC'd by Sytravon
Inactive				0	0	4		2.0548	-1.7066	-2.8833	-2.005	0.3693	2.0548	QC'd by Sytravon
Inactive				0	0	4		-5.6422	0.4339	-3.0268	-4.4255	-2.8516	-5.6422	QC'd by Sytravon
Inactive				0	0	4		0.2315	-0.9193	-0.9625	13.7196	-1.9704	0.2315	QC'd by Sytravon
Inactive	-5.05	4.9549	0.5023	-0.0525	7.5	4	0 0 0 0 1	5.313	2.7111	12.7202	1.5451	-0.0438	5.313	QC'd by Sytravon
Inactive				0	0	4		4.3883	-3.3207	-0.3808	-0.1461	-2.971	4.3883	QC'd by Sytravon
Inactive				0	0	4		5.7635	-0.6995	-1.7294	6.1024	1.8317	5.7635	QC'd by Sytravon
Inactive	-4.3	1.0693	0.8616	-4.2573	9.5	4	0 0 0 0 0	-1.8811	11.1484	8.5502	5.9885	4.608	-1.8811	QC'd by Sytravon
Inactive				0	0	4		-1.7273	-3.4115	-0.1881	-2.6331	-1.6916	-1.7273	QC'd by Sytravon
Inactive				0	0	4		4.3895	-3.0627	-1.1001	4.7802	0.8642	4.3895	QC'd by Sytravon
Inactive	-5	4.9549	0.6649	10.5	0.7021	4	0 0 0 0 0	13.7837	4.4863	-3.5816	7.2204	7.3678	13.7837	QC'd by Sytravon
Inactive				0	0	4		6.0179	3.343	6.8931	2.2936	4.5224	6.0179	QC'd by Sytravon
Inactive				0	0	4		11.3207	3.0878	5.164	2.5572	5.3615	11.3207	QC'd by Sytravon
Inactive				0	0	4		8.7383	3.2664	2.7307	3.2405	1.8463	8.7383	QC'd by Sytravon
Inactive	-4.05	2.7202	0.9497	-18.9142	-2.2922	4	0 0 0 0 0	-14.0952	-1.0768	-4.0059	-2.4795	-5.6228	-14.0952	QC'd by Sytravon
Inactive				0	0	4		-7.7765	-2.2569	-3.9959	-1.3451	0.1566	-7.7765	QC'd by Sytravon
Inactive	-4	4.9549	0.7054	-25.0658	-0.5	4	0 0 0 0 0	-17.5549	-2.6051	-3.8192	-2.6993	6.0774	-17.5549	QC'd by Sytravon
Inactive	-5.8	4.9549	0.4109	-5.3905	4	4	0 0 0 0 0	-2.4904	3.804	2.4492	-14.0754	0.8551	-2.4904	QC'd by Sytravon

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4015024

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 9
First Page: 1993
Last Page: 1998
DOI: 10.1016/j.bmcl.2017.03.013

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	21.85	%
Inhibition	=	66.8	%
Inhibition	=	31.56	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4015025

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 9
First Page: 1993
Last Page: 1998
DOI: 10.1016/j.bmcl.2017.03.013

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	5.26	%
Inhibition	=	41.24	%
Inhibition	=	29.38	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4015022

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 9
First Page: 1993
Last Page: 1998
DOI: 10.1016/j.bmcl.2017.03.013

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	78.28	%
Inhibition	=	84.83	%
Inhibition	=	74.86	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4015023

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 9
First Page: 1993
Last Page: 1998
DOI: 10.1016/j.bmcl.2017.03.013

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	41.49	%
Inhibition	=	77.29	%
Inhibition	=	56.26	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：i-motif DNA

External ID: CHEMBL5105694

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL4845622
ChEMBL Target Name: i-motif DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units
Delta Tm	=	-3.7	degrees C
Delta Tm	=	-3.9	degrees C
Delta Tm	=	0	degrees C
Delta Tm	=	-5.4	degrees C
Delta Tm	=	-2.5	degrees C
Delta Tm	=	-1.8	degrees C
Delta Tm	=	-6.4	degrees C

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：i-motif DNA

External ID: CHEMBL5105695

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL4845622
ChEMBL Target Name: i-motif DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units
Delta Tm	=	-0.4	degrees C
Delta Tm	=	-0.4	degrees C
Delta Tm	=	-0.3	degrees C
Delta Tm	=	-0.8	degrees C
Delta Tm	=	-0.5	degrees C
Delta Tm	=	-0.5	degrees C
Delta Tm	=	-0.4	degrees C

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：quadruplex DNA

External ID: CHEMBL5105696

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL3832742
ChEMBL Target Name: quadruplex DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units
Delta Tm	=	-4.6	degrees C
Delta Tm	=	-3.8	degrees C
Delta Tm	=	-1.8	degrees C
Delta Tm	=	-4.7	degrees C
Delta Tm	=	-3.6	degrees C
Delta Tm	=	-2.9	degrees C
Delta Tm	=	-2.4	degrees C

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：i-motif DNA

External ID: CHEMBL5105697

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL4845622
ChEMBL Target Name: i-motif DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units
Delta Tm	=	-2.7	degrees C
Delta Tm	=	-2.6	degrees C
Delta Tm	=	-2.4	degrees C
Delta Tm	=	-2.4	degrees C
Delta Tm	=	-2.2	degrees C
Delta Tm	=	-1.8	degrees C
Delta Tm	=	-2.6	degrees C

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Mesocricetus auratus

External ID: CHEMBL693971

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2000
Volume: 43
Issue: 22
First Page: 4169
Last Page: 4179
DOI: 10.1021/jm990614i

Target ChEMBL ID: CHEMBL612563
ChEMBL Target Name: Syrian golden hamster
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Suppression	=	0	%
Suppression	=	22	%
Suppression	=	0	%
Suppression	=	0	%
Suppression	=	0	%
Suppression	=	69	%
Suppression	=	0	%
Suppression	=	0	%
Suppression	=	0	%
Suppression	=	32	%
Suppression	=	62	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：quadruplex DNA

External ID: CHEMBL5105693

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL3832742
ChEMBL Target Name: quadruplex DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units
Delta Tm	=	-4	degrees C
Delta Tm	=	-1.8	degrees C
Delta Tm	=	-2.4	degrees C
Delta Tm	=	-6.6	degrees C
Delta Tm	=	-4.7	degrees C
Delta Tm	=	-6.1	degrees C
Delta Tm	=	-7.6	degrees C

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Replicase polyprotein 1ab

External ID: CHEMBL4495582

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL4523582
ChEMBL Target Name: Replicase polyprotein 1ab
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Data Source: SARS-CoV-2 Screening Data

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	13.77	%
Inhibition	=	2.35	%
Inhibition	=	21.17	%
Inhibition	=	18.36	%
Inhibition	=	5.381	%
Inhibition	=	18.17	%
Inhibition	=	10.15	%
Inhibition	=	29.56	%
Inhibition	=	18.27	%
Inhibition	=	11.42	%
Inhibition	=	15.4	%
Inhibition	=	7.437	%
Inhibition	=	-3.216	%
Inhibition	=	18	%
Inhibition	=	1.021	%
Inhibition	=	16.4	%
Inhibition	=	2.544	%
Inhibition	=	19.11	%
Inhibition	=	26.15	%
Inhibition	=	5.133	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：

External ID: APP-Toga-CHIKV-nsp2-p

Protocol: PROTOCOL TABLE (as described by Inglese J, Shamu CE and Guy RK. 2007)
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Control / Compound; 20 nL; Echo 655 acoustic dispenser, Greiner 1536-well solid bottom black plate.
2; Enzyme; 4 uL; BioRAPTR FRD liquid dispenser (Beckman Coulter).
3; Incubation; 15 min; room temperature.
4; Reagent; 4 uL; 2.5 uM Peptide 2 substrate.
5; Incubation; 1 hr; room temperature.
6; Detection; Fluorescence; WiewLux microplate reader (PerkinElmer), 525 nm excitation, 598/25 nm emission.

NOTES (numbers refer to sequence numbers above).
1. Briefly, 20 nL DMSO, positive control ZnAc (20nM final concentration), and test compounds were transferred into a 1,536-well solid bottom black plate (789176-F, Greiner One) via Echo 655 acoustic dispenser (Beckman Coulter). For primary screens, compounds were tested at 7 concentrations, 1:3 dilution points ranging from 25 uM to 34 nM. Follow-up confirmatory screens were carried out at 11 concentrations, 1:3 dilution points from 25 uM to 0.42 nM.
2. Four uL nsP2pro enzyme mix (150 nM final concentration) in 10 mM Tris-HCl pH 8.0 with 0.01% Tween 20 assay buffer was dispensed into the plate using a BioRAPTR FRD liquid dispenser (Beckman Coulter).
3. The plate was incubated at room temperature (protected from light) for 15 min
4. Four microliter of peptide 2 substrate (2.5 uM final concentration) in assay buffer was added to the plate.
5. After 1 hour, plates were immediately read on a ViewLux high-throughput CCD imager (Exposure = 10 sec, Gain = High, Speed = Slow, Binning = 2X). The above assay was also incorporated in the NCATS HTS facility41, which allowed for robotic liquid and compound dispensing, microplate handling, and fluorescence reading..

REFERENCE:
Inglese J, Shamu CE and Guy RK, Reporting data from high throughput screening of small molecule libraries, Nature Chemical Biology, 2007, 3(8): 438-441. doi.org/10.1038/nchembio0807-438.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods [1].

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Reference:
1. Inglese J, Auld DS, Jadhav A, et al. Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. Proc Natl Acad Sci U S A. 2006;103(31):11473-11478.

Phenotype	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0001439601 uM	Activity at 0.0003895389 uM	Activity at 0.00154 uM	Activity at 0.00290 uM	Activity at 0.00833 uM	Activity at 0.041 uM	Activity at 0.095 uM	Activity at 0.199 uM	Activity at 0.321 uM	Activity at 0.689 uM	Activity at 1.028 uM	Activity at 2.684 uM	Activity at 5.101 uM	Activity at 10.05 uM	Activity at 24.85 uM	Compound QC
Inactive				0	0	4		58.4116	43.5916	25.8843	33.4207	9.1109	21.6395	45.6886	10.8911		28.3955	31.3127		38.9914		41.6558	58.4116	QC'd by Sytravon
Inactive				0	0	4		-12.6805						-10.7548		-9.5107			-10.6418		-15.9997		-12.6805	QC'd by Sytravon
Inactive				0	0	4		-7.1462						-9.2235		-11.8601			-6.118		-12.2196		-7.1462	QC'd by Sytravon
Inactive	-4.75	4.9549	0.6661	-22.0013	-2	4	0 0 0 0 0	-18.751						-10.987		-0.9935			2.356		1.2583		-18.751	QC'd by Sytravon
Inactive				0	0	4		-11.1249						-10.2692		-11.5229			-11.032		-13.325		-11.1249	QC'd by Sytravon
Inactive	-4.8	1.8851	0.5555	-23.9168	-5.4088	4	0 0 0 0 0	-18.264						-13.0121		-2.8407			-6.6548		-7.1687		-18.264	QC'd by Sytravon
Inactive	-6.35	4.9549	0.9083	-3.1815	-14.9283	4	0 0 0 0 1	-10.2909						-13.1276		-17.0236			-1.4012		-4.6174		-10.2909	QC'd by Sytravon
Inactive	-5.95	0.4	0.9812	-20.7272	-0.9942	4	0 0 0 0 0	-16.0227						-4.9952		-8.1266			-9.7286		-14.3153		-16.0227	QC'd by Sytravon
Inactive	-6.5	4.9549	0.6409	-9.2158	-16.6011	4	0 0 0 0 1	-12.7654						-16.3342		-16.1896			-6.0131		-13.084		-12.7654	QC'd by Sytravon
Inactive				0	0	4		1.975						2.6103		3.4198			-3.4748		1.7624		1.975	QC'd by Sytravon
Inactive				0	0	4		-8.2223						-0.1456		-4.3339			-1.582		-3.6253		-8.2223	QC'd by Sytravon
Inactive	-7.25	4.9549	0.602	-10.0715	2	4	0 0 0 0 0	-12.6011						0.2325		-14.2262			-4.5441		-8.7364		-12.6011	QC'd by Sytravon
Inactive	-4.75	4.5045	0.9809	-24.6554	-10.8442	4	0 0 0 0 0	-22.2129						-9.8702		-10.3098			-11.7375		-10.6121		-22.2129	QC'd by Sytravon
Inactive	-4.75	4.9549	0.8409	-13.5514	2	4	0 0 0 0 0	-11.2928						-1.9276		4.6106			1.3336		4.0275		-11.2928	QC'd by Sytravon
Inactive	-5.2	0.5	0.9077	-28.8252	-9.4452	4	0 0 0 0 0	-23.1876						-10.7877		-12.0613			-16.7104		-16.3414		-23.1876	QC'd by Sytravon
Inactive				0	0	4		-18.3436						-16.2788		-21.7212			-19.8613		-16.6894		-18.3436	QC'd by Sytravon
Inactive				0	0	4		-5.4025						-9.518		-0.1694			0.2848		-4.8162		-5.4025	QC'd by Sytravon
Inactive				0	0	4		-23.1229						-14.0834		-13.5556			-16.7644		-18.8145		-23.1229	QC'd by Sytravon
Inactive	-4.95	3.2975	0.9426	-35.5663	-15.2262	4	0 0 0 0 0	-34.2687						-12.6885		-18.3414			-14.0693		-16.4909		-34.2687	QC'd by Sytravon
Inactive	-4.75	4.9549	0.7952	-15.6253	-4.8932	4	0 0 0 0 0	-13.8544						-4.3645		-8.5252			-3.661		-3.9903		-13.8544	QC'd by Sytravon

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：i-motif DNA

External ID: CHEMBL5105710

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL4845622
ChEMBL Target Name: i-motif DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Activity	=	-5	%
Activity	=	9.5	%
Activity	=	-2.5	%
Activity	=	5.3	%
Activity	=	-3.5	%
Activity	=	7.2	%
Activity				ND

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：i-motif DNA

External ID: CHEMBL5105711

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL4845622
ChEMBL Target Name: i-motif DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Activity	=	23.1	%
Activity	=	35.3	%
Activity	=	22.6	%
Activity	=	23.5	%
Activity	=	25.3	%
Activity	=	27.9	%
Activity				ND

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：dsDNA

External ID: CHEMBL5105712

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL3832741
ChEMBL Target Name: dsDNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Activity	=	4.3	%
Activity	=	8.2	%
Activity	=	7	%
Activity	=	6.2	%
Activity	=	6.4	%
Activity	=	8.5	%
Activity				ND

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：dsDNA

External ID: CHEMBL5105713

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL3832741
ChEMBL Target Name: dsDNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Activity	=	9	%
Activity	=	25.3	%
Activity	=	10.9	%
Activity	=	14.5	%
Activity	=	9.6	%
Activity	=	11.2	%
Activity				ND

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：quadruplex DNA

External ID: CHEMBL5105706

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL3832742
ChEMBL Target Name: quadruplex DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Activity	=	0.9	%
Activity	=	4.9	%
Activity	=	2.6	%
Activity	=	1.6	%
Activity	=	4.1	%
Activity	=	-6.7	%
Activity				ND

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：quadruplex DNA

External ID: CHEMBL5105707

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL3832742
ChEMBL Target Name: quadruplex DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Activity	=	0.4	%
Activity	=	17.7	%
Activity	=	2.4	%
Activity	=	6.4	%
Activity	=	1.4	%
Activity	=	1.8	%
Activity				ND

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：i-motif DNA

External ID: CHEMBL5105708

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL4845622
ChEMBL Target Name: i-motif DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Activity	=	26.7	%
Activity	=	23.9	%
Activity	=	20	%
Activity	=	24.2	%
Activity	=	12.3	%
Activity	=	21.2	%
Activity				ND

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Aldehyde dehydrogenase, mitochondrial

External ID: CHEMBL693590

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2000
Volume: 43
Issue: 22
First Page: 4169
Last Page: 4179
DOI: 10.1021/jm990614i

Target ChEMBL ID: CHEMBL1935
ChEMBL Target Name: Aldehyde dehydrogenase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Control	=	97.5	%
Control	=	103.5	%
Control	=	73.5	%
Control	=	92.6	%
Control	=	106.3	%
Control	=	229	%
Control	=	75.8	%
Control	=	88.6	%
Control	=	26.3	%
Control	=	165	%
Control	=	146.5	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：i-motif DNA

External ID: CHEMBL5105709

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL4845622
ChEMBL Target Name: i-motif DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Activity	=	34.7	%
Activity	=	38.5	%
Activity	=	28.9	%
Activity	=	31.8	%
Activity	=	22	%
Activity	=	31.8	%
Activity				ND

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：i-motif DNA

External ID: CHEMBL5105702

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL4845622
ChEMBL Target Name: i-motif DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Activity	=	-54	%
Activity	=	-3.8	%
Activity	=	14.9	%
Activity	=	16.2	%
Activity	=	2.6	%
Activity	=	-32	%
Activity				ND

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL1070369

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2010
Volume: 18
Issue: 1
First Page: 28
Last Page: 35
DOI: 10.1016/j.bmc.2009.11.015

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	0.041	MU
Activity	=	0.095	MU
Activity	=	0.033	MU
Activity	=	2.74	MU
Activity	=	4.6	MU
Activity	=	0.136	MU
Activity	=	0.053	MU
Activity	=	2.75	MU
Activity	=	1.32	MU
Activity	=	2.24	MU
Activity	=	8.79	MU
Activity	=	5.26	MU
Activity	=	6.08	MU
Activity	=	3.56	MU
Activity	=	1.24	MU
Activity	=	0.484	MU
Activity	=	1.38	MU
Activity	=	0.705	MU
Activity	=	2.57	MU
Activity	=	2.27	MU

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Aldehyde dehydrogenase, mitochondrial

External ID: CHEMBL693592

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2000
Volume: 43
Issue: 22
First Page: 4169
Last Page: 4179
DOI: 10.1021/jm990614i

Target ChEMBL ID: CHEMBL1935
ChEMBL Target Name: Aldehyde dehydrogenase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Control	=	43.4	%
Control	=	103.5	%
Control	=	33.6	%
Control	=	56.1	%
Control	=	162	%
Control	=	34.7	%
Control	=	34.3	%
Control	=	0	%
Control	=	141.1	%
Control	=	268.3	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：i-motif DNA

External ID: CHEMBL5105703

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL4845622
ChEMBL Target Name: i-motif DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Activity	=	-68	%
Activity	=	-91.2	%
Activity	=	-154	%
Activity	=	-287.7	%
Activity	=	-37.8	%
Activity	=	-84.1	%
Activity				ND

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL1070370

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2010
Volume: 18
Issue: 1
First Page: 28
Last Page: 35
DOI: 10.1016/j.bmc.2009.11.015

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	89.8	mg/L
Activity	=	118.2	mg/L
Activity	=	229.4	mg/L
Activity	=	135.1	mg/L
Activity	=	213.5	mg/L
Activity	=	24.9	mg/L
Activity	=	5.3	mg/L
Activity	=	11.6	mg/L
Activity	=	165.3	mg/L
Activity	=	118.1	mg/L
Activity	=	114.6	mg/L
Activity	=	178.3	mg/L
Activity	=	264.4	mg/L
Activity	=	146.6	mg/L
Activity	=	34.7	mg/L
Activity	=	261.8	mg/L
Activity	=	21.5	mg/L
Activity	=	29.4	mg/L
Activity	=	91.9	mg/L
Activity	=	108	mg/L

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Aldehyde dehydrogenase, mitochondrial

External ID: CHEMBL693591

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2000
Volume: 43
Issue: 22
First Page: 4169
Last Page: 4179
DOI: 10.1021/jm990614i

Target ChEMBL ID: CHEMBL1935
ChEMBL Target Name: Aldehyde dehydrogenase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Control	=	66.7	%
Control	=	110.5	%
Control	=	55.6	%
Control	=	92.3	%
Control	=	91	%
Control	=	182.5	%
Control	=	57.8	%
Control	=	62.9	%
Control	=	12.9	%
Control	=	175.8	%
Control	=	203.5	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：i-motif DNA

External ID: CHEMBL5105704

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL4845622
ChEMBL Target Name: i-motif DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Activity	=	-28.4	%
Activity	=	12.2	%
Activity	=	-4.2	%
Activity	=	0.6	%
Activity	=	-10.2	%
Activity	=	-9.5	%
Activity				ND

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL1070367

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2010
Volume: 18
Issue: 1
First Page: 28
Last Page: 35
DOI: 10.1016/j.bmc.2009.11.015

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	0.086	MU
Activity	=	0.123	MU
Activity	=	0.101	MU
Activity	=	2.56	MU
Activity	=	4.42	MU
Activity	=	0.217	MU
Activity	=	0.081	MU
Activity	=	2.68	MU
Activity	=	1.59	MU
Activity	=	2.18	MU
Activity	=	8.29	MU
Activity	=	5.29	MU
Activity	=	5.95	MU
Activity	=	3.71	MU
Activity	=	1.79	MU
Activity	=	0.707	MU
Activity	=	1.31	MU
Activity	=	1.12	MU
Activity	=	2.18	MU
Activity	=	2.42	MU

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：i-motif DNA

External ID: CHEMBL5105705

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL4845622
ChEMBL Target Name: i-motif DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Activity	=	20.2	%
Activity	=	36.5	%
Activity	=	20.3	%
Activity	=	19.3	%
Activity	=	22.9	%
Activity	=	32.3	%
Activity				ND

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL1070368

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2010
Volume: 18
Issue: 1
First Page: 28
Last Page: 35
DOI: 10.1016/j.bmc.2009.11.015

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	1.45	MU
Activity	=	0.32	MU
Activity	=	1.25	MU
Activity	=	1.22	MU
Activity	=	3.68	MU
Activity	=	0.13	MU
Activity	=	1.8	MU
Activity	=	1.39	MU
Activity	=	1.9	MU
Activity	=	1.43	MU
Activity	=	2.55	MU
Activity	=	2.8	MU
Activity	=	1.03	MU
Activity	=	2.1	MU
Activity	=	7.58	MU
Activity	=	4.23	MU
Activity	=	4.39	MU
Activity	=	3.8	MU
Activity	=	1.06	MU
Activity	=	3.08	MU

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Aldehyde dehydrogenase, mitochondrial

External ID: CHEMBL693593

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2000
Volume: 43
Issue: 22
First Page: 4169
Last Page: 4179
DOI: 10.1021/jm990614i

Target ChEMBL ID: CHEMBL1935
ChEMBL Target Name: Aldehyde dehydrogenase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Control	=	23.5	%
Control	=	74	%
Control	=	17.2	%
Control	=	59.9	%
Control	=	26.7	%
Control	=	130.5	%
Control	=	20.5	%
Control	=	17.8	%
Control	=	0	%
Control	=	86.1	%
Control	=	299	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：i-motif DNA

External ID: CHEMBL5105698

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL4845622
ChEMBL Target Name: i-motif DNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units
Delta Tm	=	-0.3	degrees C
Delta Tm	=	-0.3	degrees C
Delta Tm	=	-0.1	degrees C
Delta Tm	=	-0.4	degrees C
Delta Tm	=	-0.3	degrees C
Delta Tm	=	-0.1	degrees C
Delta Tm	=	0	degrees C

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：dsDNA

External ID: CHEMBL5105699

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2022
Volume: 73
First Page: 128886
Last Page: 128886
DOI: 10.1016/j.bmcl.2022.128886

Target ChEMBL ID: CHEMBL3832741
ChEMBL Target Name: dsDNA
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value	Standard Units
Delta Tm	=	-2.7	degrees C
Delta Tm	=	-2.5	degrees C
Delta Tm	=	-2.3	degrees C
Delta Tm	=	-3	degrees C
Delta Tm	=	-4.8	degrees C
Delta Tm	=	-3.5	degrees C
Delta Tm	=	-2.7	degrees C

552-66-9 靶点实验数据